This line
cuda_diag_: Assertion `CUSOLVER_STATUS_SUCCESS == cusolver_status' failed.
indicates what happened: Matrix diagonalization on the GPU failed. It could be due to a bad structure.
You should have a file quick.out that contains the output for the QUICK QM portion of the simulation of all time steps. Check towards the end of the file if anything looks suspicious. You can check whether the structure of the QM region looks reasonable.
All the best,
Andy
—
Dr. Andreas W. Goetz
Associate Research Scientist
San Diego Supercomputer Center
Tel: +1-858-822-4771
Email: agoetz.sdsc.edu
Web: www.awgoetz.de
On Sep 19, 2025, at 6:04 AM, Adrian Roitberg via AMBER <amber.ambermd.org> wrote:
Not sure what is happening, but I would guess the SCF calculation within QUICK is not converging, probably due to a bad structure.
Also, I think you need to worry about this line in your slurm scrpt:
"/home/srabanimd/amber24/amber.sh: Permission denied"
Adrian
On 9/19/25 8:57 AM, Ramdhan,Peter A via AMBER wrote:
[External Email]
Hey Kriti,
Would you be able to show us your input file (amber inputs)? If you are using a HPC to run your calculations, can you also show the input you are using for that as well (the command you send to the scheduler to run your calculation)?
Sincerely,
Peter Ramdhan, PharmD
3rd Year PhD Student
T32 PARADIGM Postdoctoral Fellow
Dept. of Medicinal Chemistry, Li Lab
University of Florida College of Pharmacy
[cid:93f1f08a-6e0c-4ec0-b175-21d0ce6d5e17]
________________________________
From: Kriti Shukla via AMBER <amber.ambermd.org>
Sent: Friday, September 19, 2025 8:52 AM
To: AMBER Mailing List <amber.ambermd.org>
Subject: [AMBER] Error in Steered QM/MM MD
[External Email]
I have been trying to perform steered QM/MM MD. I have restarted again from
the previous SMD file to increase the run time, but this type of error is
showing after some steps, and the run is halted in between.
/scratch/slurm_conf/spool/slurm/d/job29046/slurm_script: line 24:
/home/srabanimd/amber24/amber.sh: Permission denied
sander.quick.cuda:
/home/testfac5/amber24_src/AmberTools/src/quick/src/cuda/cusolver/quick_cusolver.c:165:
cuda_diag_: Assertion `CUSOLVER_STATUS_SUCCESS == cusolver_status' failed.
Program received signal SIGABRT: Process abort signal.
Backtrace for this error:
#0 0x7f7ed840651f in ???
#1 0x7f7ed845aa7c in ???
#2 0x7f7ed8406475 in ???
#3 0x7f7ed83ec7f2 in ???
#4 0x7f7ed83ec71a in ???
#5 0x7f7ed83fde95 in ???
#6 0x7f7edd83af32 in ???
#7 0x7f7edd6a569e in ???
#8 0x7f7edd6a6c54 in ???
#9 0x7f7edd7cb7ae in ???
#10 0x7f7edd6a8de6 in ???
#11 0x7f7edd6aa316 in ???
#12 0x7f7edd6ab0a6 in ???
#13 0x762937 in ???
#14 0x707540 in ???
#15 0x5a0ef9 in ???
#16 0x6332fe in ???
#17 0x5e75c0 in ???
#18 0x5e04cf in ???
#19 0x5e0525 in ???
#20 0x7f7ed83edd8f in ???
I am unable to understand.
--
Kriti Shukla
Research Scholar
Department of Chemistry
Indian Institute of Technology, Kharagpur
India. 721302
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--
Dr. Adrian E. Roitberg
Frank E. Harris Professor
Department of Chemistry
University of Florida
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Received on Fri Sep 19 2025 - 16:00:03 PDT
